CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185823 (2527627)

Formula C₄₄H₆₃N₉O₁₂S₂

MW 974.16

InChIKey ZXGREOKNJDVFSX-LHJYENPDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 67

Number_Rings 3

Number_Bonds 132

Rotat_Bonds 35

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 21

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -0.13

logP 4.6364

PSA 369.14

MR 251.874

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -537.50486

PM7_Total_Energy_ev -11832.58986

PM7_Electronic_Energy_ev -162649.69345

PM7_Dipole_Debye 11.39545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 803.05

PM7_COSMO_Volue_cubic_ang 1176.26

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.608356653620352

OPENEYE_Name (3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[5-[(4-phenylphenyl)sulfonylamino]pentanoylamino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N)CCSC)CC(C)C)C)CC(=O)O)CC(=O)N

Canonical_SMILES CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCNS(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)N)CC(=O)O)C)CC(C)C

InChI 1/C44H63N9O12S2/c1-26(2)23-32(42(61)50-31(19-22-66-4)44(63)53-21-10-13-35(53)39(46)58)51-40(59)27(3)48-41(60)34(25-38(56)57)52-43(62)33(24-36(45)54)49-37(55)14-8-9-20-47-67(64,65)30-17-15-29(16-18-30)28-11-6-5-7-12-28/h5-7,11-12,15-18,26-27,31-35,47H,8-10,13-14,19-25H2,1-4H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,52,62)(H,56,57)/f/h48-52,56H,45-46H2

InChI_3D 1S/C44H63N9O12S2/c1-26(2)23-32(42(61)50-31(19-22-66-4)44(63)53-21-10-13-35(53)39(46)58)51-40(59)27(3)48-41(60)34(25-38(56)57)52-43(62)33(24-36(45)54)49-37(55)14-8-9-20-47-67(64,65)30-17-15-29(16-18-30)28-11-6-5-7-12-28/h5-7,11-12,15-18,26-27,31-35,47H,8-10,13-14,19-25H2,1-4H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,52,62)(H,56,57)/t27-,31-,32-,33-,34-,35-/m0/s1

AuxInfo 1/1/N:27,28,26,29,1,2,3,33,34,22,4,5,23,31,6,7,8,9,35,37,24,38,36,30,32,44,41,10,11,12,39,40,42,43,25,15,16,21,13,18,20,17,19,14,47,46,53,51,49,48,50,52,45,56,57,62,65,54,59,61,58,60,55,63,64,66,67/E:(1,2)(6,7)(11,12)(15,16)(17,18)(56,57)(64,65)/F:27,28,26,29,1,2,3,33,34,22,4,5,23,31,6,7,8,9,35,37,24,38,36,30,32,44,41,10,11,12,39,40,42,43,25,15,16,21,13,18,20,17,19,14,47,46,53,51,49,48,50,52,45,56,57,65,62,54,59,61,58,60,55,63,64,66,67/E:(1,2)(6,7)(11,12)(15,16)(17,18)(64,65)/CRV:67.6/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;s15;s16;s21;s31;s33;;;s34;s35;s14s35;s17s36;s18s26;s19s30;s20s32;s27s28s36;s14s24s25;s13;s15;s17s39;s16s42;s18s40;s20s41;s19s43;s37;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s29s38;s12s53d63d64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s65;/rC:-.9073,22.263,0;.0927,22.2674,0;-1.4085,21.3976,0;.5967,21.3976,0;-.9046,20.5278,0;1.6019,19.6626,0;.1007,18.7928,0;2.1058,18.7929,0;.6046,17.9231,0;.1006,20.5235,0;.6019,19.6582,0;1.6097,17.9187,0;2.9108,.2372,0;.4981,3.2926,0;1.8552,9.1248,0;.119,11.8542,0;-.1379,4.6577,0;-1.5049,5.2895,0;-.377,9.2554,0;-2.3744,7.5203,0;-3.6093,9.3844,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.2385,6.2869,0;-2.5008,2.556,0;-2.1326,1.1905,0;4.8244,5.7992,0;.9884,9.6235,0;.6177,12.721,0;-2.7425,8.8857,0;1.1164,13.5878,0;1.615,14.4546,0;2.2286,4.2952,0;-1.1353,2.9241,0;2.1137,15.3214,0;3.0939,4.7966,0;1.3634,3.7939,0;-.6366,3.7909,0;-2.3717,5.7882,0;.1217,10.1222,0;-1.8757,8.3871,0;-1.634,2.0573,0;.5008,1.5426,0;3.7208,.8236,0;2.7205,9.6261,0;.8621,4.6592,0;.6203,10.9889,0;-1.5034,4.2895,0;-1.873,6.655,0;-1.377,9.2538,0;2.6124,16.1882,0;3.0136,-.7575,0;-.3687,3.7913,0;1.8568,8.1248,0;-.881,11.8527,0;-.6393,5.5229,0;-.6397,5.7909,0;.1243,8.3901,0;-3.3744,7.5187,0;-3.6108,10.3844,0;2.9763,17.5547,0;1.2458,16.5521,0;-4.4745,8.8831,0;3.9592,5.2979,0;2.1111,17.0534,0;-1.158,22.6956,0;.3414,22.7012,0;-1.9085,21.3976,0;1.0966,21.3999,0;-1.1552,20.0952,0;1.8506,20.0964,0;-.3993,18.7928,0;2.6058,18.7951,0;.354,17.4904,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.9892,6.7203,0;-3.6719,6.5362,0;-3.4878,5.8535,0;-2.2514,2.9894,0;-2.7501,2.1226,0;-2.9341,2.8053,0;-2.566,1.4398,0;-1.6992,.9412,0;-2.382,.7571,0;5.0751,5.3666,0;4.5738,6.2318,0;5.2571,6.0499,0;1.2378,10.0569,0;.7391,9.1901,0;1.0511,12.4717,0;.1843,12.9703,0;-2.4931,9.3191,0;-2.9918,8.4523,0;.683,13.8371,0;1.5498,13.3384,0;1.1816,14.7039,0;2.0484,14.2052,0;2.4793,3.8626,0;1.978,4.7279,0;-1.5687,3.1734,0;-.7019,2.6747,0;1.6803,15.5707,0;2.5471,15.072,0;2.8432,5.2292,0;3.3446,4.3639,0;1.614,3.3613,0;-.2032,3.5415,0;-2.6211,5.3548,0;-.3117,10.3715,0;-1.4423,8.1377,0;-1.2006,1.8079,0;3.6694,1.321,0;4.1772,.6194,0;2.7197,10.1261,0;3.1539,9.3768,0;1.1114,5.0926,0;1.1203,10.9897,0;-1.936,4.0389,0;-1.373,6.6558,0;-1.6277,9.6865,0;3.1124,16.1889,0;-4.9079,9.1324,0;

Duplicates CHEMBL5185823

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185823.sdf

Formula	C₄₄H₆₃N₉O₁₂S₂
MW	974.16
InChIKey	ZXGREOKNJDVFSX-LHJYENPDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	67
Number_Rings	3
Number_Bonds	132
Rotat_Bonds	35
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	21
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-0.13
logP	4.6364
PSA	369.14
MR	251.874
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-537.50486
PM7_Total_Energy_ev	-11832.58986
PM7_Electronic_Energy_ev	-162649.69345
PM7_Dipole_Debye	11.39545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	803.05
PM7_COSMO_Volue_cubic_ang	1176.26
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.608356653620352
OPENEYE_Name	(3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[5-[(4-phenylphenyl)sulfonylamino]pentanoylamino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N)CCSC)CC(C)C)C)CC(=O)O)CC(=O)N
Canonical_SMILES	CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCNS(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)N)CC(=O)O)C)CC(C)C
InChI	1/C44H63N9O12S2/c1-26(2)23-32(42(61)50-31(19-22-66-4)44(63)53-21-10-13-35(53)39(46)58)51-40(59)27(3)48-41(60)34(25-38(56)57)52-43(62)33(24-36(45)54)49-37(55)14-8-9-20-47-67(64,65)30-17-15-29(16-18-30)28-11-6-5-7-12-28/h5-7,11-12,15-18,26-27,31-35,47H,8-10,13-14,19-25H2,1-4H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,52,62)(H,56,57)/f/h48-52,56H,45-46H2
InChI_3D	1S/C44H63N9O12S2/c1-26(2)23-32(42(61)50-31(19-22-66-4)44(63)53-21-10-13-35(53)39(46)58)51-40(59)27(3)48-41(60)34(25-38(56)57)52-43(62)33(24-36(45)54)49-37(55)14-8-9-20-47-67(64,65)30-17-15-29(16-18-30)28-11-6-5-7-12-28/h5-7,11-12,15-18,26-27,31-35,47H,8-10,13-14,19-25H2,1-4H3,(H2,45,54)(H2,46,58)(H,48,60)(H,49,55)(H,50,61)(H,51,59)(H,52,62)(H,56,57)/t27-,31-,32-,33-,34-,35-/m0/s1
AuxInfo	1/1/N:27,28,26,29,1,2,3,33,34,22,4,5,23,31,6,7,8,9,35,37,24,38,36,30,32,44,41,10,11,12,39,40,42,43,25,15,16,21,13,18,20,17,19,14,47,46,53,51,49,48,50,52,45,56,57,62,65,54,59,61,58,60,55,63,64,66,67/E:(1,2)(6,7)(11,12)(15,16)(17,18)(56,57)(64,65)/F:27,28,26,29,1,2,3,33,34,22,4,5,23,31,6,7,8,9,35,37,24,38,36,30,32,44,41,10,11,12,39,40,42,43,25,15,16,21,13,18,20,17,19,14,47,46,53,51,49,48,50,52,45,56,57,65,62,54,59,61,58,60,55,63,64,66,67/E:(1,2)(6,7)(11,12)(15,16)(17,18)(64,65)/CRV:67.6/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;s15;s16;s21;s31;s33;;;s34;s35;s14s35;s17s36;s18s26;s19s30;s20s32;s27s28s36;s14s24s25;s13;s15;s17s39;s16s42;s18s40;s20s41;s19s43;s37;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s29s38;s12s53d63d64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s65;/rC:-.9073,22.263,0;.0927,22.2674,0;-1.4085,21.3976,0;.5967,21.3976,0;-.9046,20.5278,0;1.6019,19.6626,0;.1007,18.7928,0;2.1058,18.7929,0;.6046,17.9231,0;.1006,20.5235,0;.6019,19.6582,0;1.6097,17.9187,0;2.9108,.2372,0;.4981,3.2926,0;1.8552,9.1248,0;.119,11.8542,0;-.1379,4.6577,0;-1.5049,5.2895,0;-.377,9.2554,0;-2.3744,7.5203,0;-3.6093,9.3844,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.2385,6.2869,0;-2.5008,2.556,0;-2.1326,1.1905,0;4.8244,5.7992,0;.9884,9.6235,0;.6177,12.721,0;-2.7425,8.8857,0;1.1164,13.5878,0;1.615,14.4546,0;2.2286,4.2952,0;-1.1353,2.9241,0;2.1137,15.3214,0;3.0939,4.7966,0;1.3634,3.7939,0;-.6366,3.7909,0;-2.3717,5.7882,0;.1217,10.1222,0;-1.8757,8.3871,0;-1.634,2.0573,0;.5008,1.5426,0;3.7208,.8236,0;2.7205,9.6261,0;.8621,4.6592,0;.6203,10.9889,0;-1.5034,4.2895,0;-1.873,6.655,0;-1.377,9.2538,0;2.6124,16.1882,0;3.0136,-.7575,0;-.3687,3.7913,0;1.8568,8.1248,0;-.881,11.8527,0;-.6393,5.5229,0;-.6397,5.7909,0;.1243,8.3901,0;-3.3744,7.5187,0;-3.6108,10.3844,0;2.9763,17.5547,0;1.2458,16.5521,0;-4.4745,8.8831,0;3.9592,5.2979,0;2.1111,17.0534,0;-1.158,22.6956,0;.3414,22.7012,0;-1.9085,21.3976,0;1.0966,21.3999,0;-1.1552,20.0952,0;1.8506,20.0964,0;-.3993,18.7928,0;2.6058,18.7951,0;.354,17.4904,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.9892,6.7203,0;-3.6719,6.5362,0;-3.4878,5.8535,0;-2.2514,2.9894,0;-2.7501,2.1226,0;-2.9341,2.8053,0;-2.566,1.4398,0;-1.6992,.9412,0;-2.382,.7571,0;5.0751,5.3666,0;4.5738,6.2318,0;5.2571,6.0499,0;1.2378,10.0569,0;.7391,9.1901,0;1.0511,12.4717,0;.1843,12.9703,0;-2.4931,9.3191,0;-2.9918,8.4523,0;.683,13.8371,0;1.5498,13.3384,0;1.1816,14.7039,0;2.0484,14.2052,0;2.4793,3.8626,0;1.978,4.7279,0;-1.5687,3.1734,0;-.7019,2.6747,0;1.6803,15.5707,0;2.5471,15.072,0;2.8432,5.2292,0;3.3446,4.3639,0;1.614,3.3613,0;-.2032,3.5415,0;-2.6211,5.3548,0;-.3117,10.3715,0;-1.4423,8.1377,0;-1.2006,1.8079,0;3.6694,1.321,0;4.1772,.6194,0;2.7197,10.1261,0;3.1539,9.3768,0;1.1114,5.0926,0;1.1203,10.9897,0;-1.936,4.0389,0;-1.373,6.6558,0;-1.6277,9.6865,0;3.1124,16.1889,0;-4.9079,9.1324,0;
Duplicates	CHEMBL5185823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185823.sdf